6-bromo-2,3-dihydro-1-benzofuran-3-amine

• ChemBase ID: 804929
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: O1CC(c2ccc(cc12)Br)N
• Canonical SMILES: Brc1ccc2c(c1)OCC2N
• InChI: InChI=1S/C8H8BrNO/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3,7H,4,10H2
• InChIKey: VXHJNJHULJJTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1-benzofuran-3-amine
• IUPAC Traditional name: 6-bromo-2,3-dihydro-1-benzofuran-3-amine
• Synonyms: 6-BROMO-2,3-DIHYDROBENZOFURAN-3-AMINE

Database IDs

• CAS Number: 885280-79-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.192839
• LogD (pH = 7.4): 0.32244176
• Log P: 1.5983378
• Molar Refractivity: 46.3186 cm^3
• Polarizability: 18.286465 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%